methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate

C29H28N2O6 — CID 59072624

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate
SMILESC=CCOC(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C29H28N2O6/c1-3-16-36-28(33)30-20-14-12-19(13-15-20)17-26(27(32)35-2)31-29(34)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-26H,1,16-18H2,2H3,(H,30,33)(H,31,34)/t26-/m0/s1
InChIKeyYMGVOJLWLIUXDI-SANMLTNESA-N
MW500.55 g/mol
LogP5.04
Rot. Bonds9

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate (PubChem CID 59072624) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate
PubChem CID59072624
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate
SMILESC=CCOC(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C29H28N2O6/c1-3-16-36-28(33)30-20-14-12-19(13-15-20)17-26(27(32)35-2)31-29(34)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-26H,1,16-18H2,2H3,(H,30,33)(H,31,34)/t26-/m0/s1
InChIKeyYMGVOJLWLIUXDI-SANMLTNESA-N
XLogP5.04
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate (CID 59072624) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate is C=CCOC(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate?
The InChIKey is YMGVOJLWLIUXDI-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O6/c1-3-16-36-28(33)30-20-14-12-19(13-15-20)17-26(27(32)35-2)31-29(34)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-26H,1,16-18H2,2H3,(H,30,33)(H,31,34)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate has a molecular weight of 500.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(prop-2-enoxycarbonylamino)phenyl]propanoate is sourced from PubChem (CID 59072624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).